Try beta.chemspider
3-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CCn1cc(c(n1)C)C2=NOC(C2)C(=O)Nc3cc(c(c(c3)OC)OC)OC
InChI=1S/C19H24N4O5/c1-6-23-10-13(11(2)21-23)14-9-17(28-22-14)19(24)20-12-7-15(25-3)18(27-5)16(8-12)26-4/h7-8,10,17H,6,9H2,1-5H3,(H,20,24)
JTNRMYLPHOIICW-UHFFFAOYSA-N
CSID:12520493, http://www.chemspider.com/Chemical-Structure.12520493.html (accessed 19:01, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.60 (Adapted Stein & Brown method) Melting Pt (deg C): 237.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-012 (Modified Grain method) Subcooled liquid VP: 1.18E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 144.2 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.109E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -14.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2232 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0374 (months ) Biowin4 (Primary Survey Model) : 3.6556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4182 Biowin6 (MITI Non-Linear Model): 0.0723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2287 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.57E-007 Pa (1.18E-009 mm Hg) Log Koa (Koawin est ): 15.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.1 Octanol/air (Koa) model: 1.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.7997 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9146 Log Koc: 3.961 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.561 (BCF = 3.639) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.556E+012 hours (2.732E+011 days) Half-Life from Model Lake : 7.152E+013 hours (2.98E+012 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.81e-006 1.24 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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